# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2009--Purja-Pun-G-P-Mishin-Y--Ni-Al # implementation = 2009--Purja-Pun-G-P--Ni-Al--LAMMPS--ipr1 # NOTE: These values only provide a look at the purely pair interaction # of the potential and therefore exclude multi-body interactions. # Calculations from the NIST Interatomic Potential Repository Project: # http://www.ctcms.nist.gov/potentials/ # Table generated 2022-05-24 r Al Al Al Ni Ni Ni 0.02 5.692675994e+01 1.297895704e+04 -7.050251519e-01 0.04 5.475706857e+01 1.242906420e+04 -4.710212855e-01 0.06 5.264657058e+01 1.189533436e+04 -2.463981911e-01 0.08 5.059454884e+01 1.137751986e+04 -3.102305406e-02 0.10 4.860026639e+01 1.087537307e+04 1.752371306e-01 0.12 4.666296745e+01 1.038864635e+04 3.725155491e-01 0.14 4.478187886e+01 9.917092034e+03 5.609455607e-01 0.16 4.295621138e+01 9.460462482e+03 7.406606895e-01 0.18 4.118516101e+01 9.018510038e+03 9.117946171e-01 0.20 3.946791024e+01 8.590987048e+03 1.074481175e+00 0.22 3.780362911e+01 8.177645853e+03 1.228854336e+00 0.24 3.619147639e+01 7.778238794e+03 1.375048209e+00 0.26 3.463060061e+01 7.392518211e+03 1.513197029e+00 0.28 3.312014099e+01 7.020236440e+03 1.643435152e+00 0.30 3.165922841e+01 6.661145817e+03 1.765897046e+00 0.32 3.024698627e+01 6.314998678e+03 1.880717281e+00 0.34 2.888253131e+01 5.981547357e+03 1.988030529e+00 0.36 2.756497441e+01 5.660544187e+03 2.087971551e+00 0.38 2.629342126e+01 5.351741501e+03 2.180675191e+00 0.40 2.506697313e+01 5.054891631e+03 2.266276372e+00 0.42 2.388472741e+01 4.769746909e+03 2.344910086e+00 0.44 2.274577831e+01 4.496059668e+03 2.416711388e+00 0.46 2.164921734e+01 4.233582240e+03 2.481815393e+00 0.48 2.059413387e+01 3.982066959e+03 2.540357264e+00 0.50 1.957961562e+01 3.741266158e+03 2.592472212e+00 0.52 1.860474909e+01 3.510932172e+03 2.638295484e+00 0.54 1.766861998e+01 3.290817336e+03 2.677962362e+00 0.56 1.677031357e+01 3.080673986e+03 2.711608154e+00 0.58 1.590891512e+01 2.880254461e+03 2.739368192e+00 0.60 1.508351012e+01 2.689311099e+03 2.761377823e+00 0.62 1.429318466e+01 2.507596241e+03 2.777772407e+00 0.64 1.353702564e+01 2.334862229e+03 2.788687311e+00 0.66 1.281412107e+01 2.170861407e+03 2.794257901e+00 0.68 1.212356025e+01 2.015346120e+03 2.794619541e+00 0.70 1.146443398e+01 1.868068716e+03 2.789907590e+00 0.72 1.083583476e+01 1.728781544e+03 2.780257392e+00 0.74 1.023685693e+01 1.597236956e+03 2.765804278e+00 0.76 9.666596801e+00 1.473187304e+03 2.746683557e+00 0.78 9.124152789e+00 1.356384943e+03 2.723030517e+00 0.80 8.608625508e+00 1.246582231e+03 2.694980419e+00 0.82 8.119117866e+00 1.143531524e+03 2.662668492e+00 0.84 7.654735130e+00 1.046985183e+03 2.626229936e+00 0.86 7.214584979e+00 9.566955704e+02 2.585799909e+00 0.88 6.797777563e+00 8.724150483e+02 2.541513532e+00 0.90 6.403425511e+00 7.938959812e+02 2.493505885e+00 0.92 6.030643976e+00 7.208907349e+02 2.441912003e+00 0.94 5.678550621e+00 6.531516762e+02 2.386866876e+00 0.96 5.346265629e+00 5.904311732e+02 2.328505443e+00 0.98 5.032911698e+00 5.324815947e+02 2.266962600e+00 1.00 4.737614002e+00 4.790553106e+02 2.202373182e+00 1.02 4.459502201e+00 4.299047793e+02 2.134874068e+00 1.04 4.197727453e+00 3.847850844e+02 2.064614937e+00 1.06 3.951465883e+00 3.434582688e+02 1.991750260e+00 1.08 3.719915152e+00 3.056940476e+02 1.916434557e+00 1.10 3.502294399e+00 2.712698086e+02 1.838822392e+00 1.12 3.297844186e+00 2.399706126e+02 1.759068368e+00 1.14 3.105826427e+00 2.115891932e+02 1.677327128e+00 1.16 2.925524333e+00 1.859259576e+02 1.593753364e+00 1.18 2.756242340e+00 1.627889865e+02 1.508501813e+00 1.20 2.597306034e+00 1.419940346e+02 1.421727256e+00 1.22 2.448062079e+00 1.233645305e+02 1.333584521e+00 1.24 2.307878148e+00 1.067315773e+02 1.244228484e+00 1.26 2.176142831e+00 9.193395244e+01 1.153814075e+00 1.28 2.052265568e+00 7.881810836e+01 1.062496272e+00 1.30 1.935676568e+00 6.723817246e+01 9.704301035e-01 1.32 1.825826718e+00 5.705594735e+01 8.777706533e-01 1.34 1.722187518e+00 4.814091121e+01 7.846730608e-01 1.36 1.624250989e+00 4.037021758e+01 6.912925252e-01 1.38 1.531529592e+00 3.362869290e+01 5.977843008e-01 1.40 1.443556159e+00 2.780883541e+01 5.043037009e-01 1.42 1.359883803e+00 2.281081548e+01 4.110061040e-01 1.44 1.280085846e+00 1.854247619e+01 3.180469523e-01 1.46 1.203755738e+00 1.491933364e+01 2.255817553e-01 1.48 1.130506987e+00 1.186457750e+01 1.337660867e-01 1.50 1.059973081e+00 9.309071384e+00 4.275559817e-02 1.52 9.918074200e-01 7.191193115e+00 -4.729437413e-02 1.54 9.256832404e-01 5.455073913e+00 -1.362326434e-01 1.56 8.612935562e-01 4.048839549e+00 -2.239145734e-01 1.58 7.983510857e-01 2.924451336e+00 -3.102019847e-01 1.60 7.365881908e-01 2.037706581e+00 -3.949632083e-01 1.62 6.757568213e-01 1.348238999e+00 -4.780732037e-01 1.64 6.156284469e-01 8.195191487e-01 -5.594135954e-01 1.66 5.559940108e-01 4.188548624e-01 -6.388727614e-01 1.68 4.966638730e-01 1.173916788e-01 -7.163458690e-01 1.70 4.374677615e-01 -1.098867277e-01 -7.917349362e-01 1.72 3.782547245e-01 -2.841581559e-01 -8.649488428e-01 1.74 3.188930867e-01 -4.227622746e-01 -9.359033711e-01 1.76 2.592704057e-01 -5.392013685e-01 -1.004521229e+00 1.78 1.992934389e-01 -6.431402124e-01 -1.070732049e+00 1.80 1.388881029e-01 -7.404057847e-01 -1.134472380e+00 1.82 7.799944160e-02 -8.331470121e-01 -1.195685683e+00 1.84 1.659159900e-02 -9.215944996e-01 -1.254322274e+00 1.86 -4.535220637e-02 -1.005820270e+00 -1.310339291e+00 1.88 -1.078297135e-01 -1.085897508e+00 -1.363700636e+00 1.90 -1.708196250e-01 -1.161900310e+00 -1.414376897e+00 1.92 -2.342816435e-01 -1.233903434e+00 -1.462345260e+00 1.94 -2.981564674e-01 -1.301982061e+00 -1.507589417e+00 1.96 -3.623658136e-01 -1.366211558e+00 -1.550099456e+00 1.98 -4.268124273e-01 -1.426667246e+00 -1.589871725e+00 2.00 -4.913800884e-01 -1.483424171e+00 -1.626908705e+00 2.02 -5.559344023e-01 -1.536556885e+00 -1.661218860e+00 2.04 -6.203316177e-01 -1.586139224e+00 -1.692816472e+00 2.06 -6.844274152e-01 -1.632244097e+00 -1.721721469e+00 2.08 -7.480777044e-01 -1.674943280e+00 -1.747959236e+00 2.10 -8.111386138e-01 -1.714313270e+00 -1.771560430e+00 2.12 -8.734664842e-01 -1.750447965e+00 -1.792560754e+00 2.14 -9.349178532e-01 -1.783444568e+00 -1.811000768e+00 2.16 -9.953494386e-01 -1.813400094e+00 -1.826925637e+00 2.18 -1.054618125e+00 -1.840411259e+00 -1.840384913e+00 2.20 -1.112580939e+00 -1.864574365e+00 -1.851432283e+00 2.22 -1.169095024e+00 -1.885985185e+00 -1.860125327e+00 2.24 -1.224017615e+00 -1.904738865e+00 -1.866525255e+00 2.26 -1.277206015e+00 -1.920929827e+00 -1.870696649e+00 2.28 -1.328517557e+00 -1.934651679e+00 -1.872707194e+00 2.30 -1.377809572e+00 -1.945997130e+00 -1.872627408e+00 2.32 -1.424939357e+00 -1.955057912e+00 -1.870530367e+00 2.34 -1.469764130e+00 -1.961924710e+00 -1.866491429e+00 2.36 -1.512140989e+00 -1.966687094e+00 -1.860587954e+00 2.38 -1.551926870e+00 -1.969433460e+00 -1.852899030e+00 2.40 -1.588978499e+00 -1.970250978e+00 -1.843505189e+00 2.42 -1.623186461e+00 -1.969225535e+00 -1.832488137e+00 2.44 -1.654577512e+00 -1.966441708e+00 -1.819930475e+00 2.46 -1.683212152e+00 -1.961982643e+00 -1.805915431e+00 2.48 -1.709150462e+00 -1.955925881e+00 -1.790526592e+00 2.50 -1.732452027e+00 -1.948340505e+00 -1.773847646e+00 2.52 -1.753175880e+00 -1.939292886e+00 -1.755962122e+00 2.54 -1.771380429e+00 -1.928847211e+00 -1.736953144e+00 2.56 -1.787123389e+00 -1.917065453e+00 -1.716903192e+00 2.58 -1.800461704e+00 -1.904007331e+00 -1.695893868e+00 2.60 -1.811451465e+00 -1.889730279e+00 -1.674005671e+00 2.62 -1.820147836e+00 -1.874289425e+00 -1.651317792e+00 2.64 -1.826604958e+00 -1.857737566e+00 -1.627907901e+00 2.66 -1.830875857e+00 -1.840125143e+00 -1.603851967e+00 2.68 -1.833012360e+00 -1.821500178e+00 -1.579224067e+00 2.70 -1.833064980e+00 -1.801908124e+00 -1.554096233e+00 2.72 -1.831082821e+00 -1.781391984e+00 -1.528538283e+00 2.74 -1.827113460e+00 -1.759992344e+00 -1.502617695e+00 2.76 -1.821202828e+00 -1.737747344e+00 -1.476399467e+00 2.78 -1.813395107e+00 -1.714692694e+00 -1.449946005e+00 2.80 -1.803732576e+00 -1.690861645e+00 -1.423317033e+00 2.82 -1.792258786e+00 -1.666291309e+00 -1.396569489e+00 2.84 -1.779028991e+00 -1.641041642e+00 -1.369757476e+00 2.86 -1.764101485e+00 -1.615174180e+00 -1.342932168e+00 2.88 -1.747534643e+00 -1.588746005e+00 -1.316141811e+00 2.90 -1.729387105e+00 -1.561811996e+00 -1.289431645e+00 2.92 -1.709717942e+00 -1.534424972e+00 -1.262843926e+00 2.94 -1.688586825e+00 -1.506635749e+00 -1.236417884e+00 2.96 -1.666054186e+00 -1.478493202e+00 -1.210189771e+00 2.98 -1.642181367e+00 -1.450044323e+00 -1.184192833e+00 3.00 -1.617030773e+00 -1.421334284e+00 -1.158457398e+00 3.02 -1.590666014e+00 -1.392406490e+00 -1.133010854e+00 3.04 -1.563153249e+00 -1.363303284e+00 -1.107877777e+00 3.06 -1.534564180e+00 -1.334067497e+00 -1.083079904e+00 3.08 -1.504973174e+00 -1.304740875e+00 -1.058636322e+00 3.10 -1.474456581e+00 -1.275363721e+00 -1.034563414e+00 3.12 -1.443092858e+00 -1.245975041e+00 -1.010875080e+00 3.14 -1.410962681e+00 -1.216614636e+00 -9.875827394e-01 3.16 -1.378149044e+00 -1.187323452e+00 -9.646954715e-01 3.18 -1.344737342e+00 -1.158141654e+00 -9.422201637e-01 3.20 -1.310815459e+00 -1.129108621e+00 -9.201615079e-01 3.22 -1.276470072e+00 -1.100263042e+00 -8.985222994e-01 3.24 -1.241775450e+00 -1.071643019e+00 -8.773033745e-01 3.26 -1.206804751e+00 -1.043286181e+00 -8.565038466e-01 3.28 -1.171633799e+00 -1.015229807e+00 -8.361212892e-01 3.30 -1.136341099e+00 -9.875109567e-01 -8.161516196e-01 3.32 -1.101007829e+00 -9.601645607e-01 -7.965895530e-01 3.34 -1.065717826e+00 -9.332192114e-01 -7.774285611e-01 3.36 -1.030557549e+00 -9.067020591e-01 -7.586608361e-01 3.38 -9.956160319e-01 -8.806401136e-01 -7.402778569e-01 3.40 -9.609848108e-01 -8.550604363e-01 -7.222701556e-01 3.42 -9.267578441e-01 -8.299903447e-01 -7.046273946e-01 3.44 -8.930314069e-01 -8.054576331e-01 -6.873388640e-01 3.46 -8.599039739e-01 -7.814908086e-01 -6.703933817e-01 3.48 -8.274760774e-01 -7.581193584e-01 -6.537791305e-01 3.50 -7.958501509e-01 -7.353740164e-01 -6.374841456e-01 3.52 -7.651151304e-01 -7.132791566e-01 -6.214967429e-01 3.54 -7.352996752e-01 -6.918286425e-01 -6.058046115e-01 3.56 -7.064161126e-01 -6.710080829e-01 -5.903954817e-01 3.58 -6.784754617e-01 -6.508025074e-01 -5.752574598e-01 3.60 -6.514874682e-01 -6.311975074e-01 -5.603791725e-01 3.62 -6.254606481e-01 -6.121821410e-01 -5.457497156e-01 3.64 -6.004023272e-01 -5.937463290e-01 -5.313571450e-01 3.66 -5.763186815e-01 -5.758798451e-01 -5.171904402e-01 3.68 -5.532147800e-01 -5.585725261e-01 -5.032393419e-01 3.70 -5.310946254e-01 -5.418140740e-01 -4.894951032e-01 3.72 -5.099564875e-01 -5.255943115e-01 -4.759495164e-01 3.74 -4.897788180e-01 -5.099030100e-01 -4.625953147e-01 3.76 -4.705344179e-01 -4.947299875e-01 -4.494238994e-01 3.78 -4.521951879e-01 -4.800651964e-01 -4.364280988e-01 3.80 -4.347321682e-01 -4.658984587e-01 -4.235975295e-01 3.82 -4.181155771e-01 -4.522197916e-01 -4.109244575e-01 3.84 -4.023148536e-01 -4.390191261e-01 -3.984045370e-01 3.86 -3.872986939e-01 -4.262853361e-01 -3.860366282e-01 3.88 -3.730350902e-01 -4.140070430e-01 -3.738221497e-01 3.90 -3.594913684e-01 -4.021728966e-01 -3.617663182e-01 3.92 -3.466342252e-01 -3.907710495e-01 -3.498728158e-01 3.94 -3.344297632e-01 -3.797895803e-01 -3.381471285e-01 3.96 -3.228435257e-01 -3.692165853e-01 -3.265698276e-01 3.98 -3.118405301e-01 -3.590399056e-01 -3.151222642e-01 4.00 -3.013853030e-01 -3.492470934e-01 -3.037935774e-01 4.02 -2.914442845e-01 -3.398248112e-01 -2.925806864e-01 4.04 -2.819929878e-01 -3.307596602e-01 -2.814880136e-01 4.06 -2.730089006e-01 -3.220378226e-01 -2.705244498e-01 4.08 -2.644691386e-01 -3.136453604e-01 -2.597019908e-01 4.10 -2.563504724e-01 -3.055676436e-01 -2.490354096e-01 4.12 -2.486293526e-01 -2.977896507e-01 -2.385424032e-01 4.14 -2.412819348e-01 -2.902955577e-01 -2.282412431e-01 4.16 -2.342841029e-01 -2.830684318e-01 -2.181497737e-01 4.18 -2.276114905e-01 -2.760909758e-01 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